(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H15F3N2O2 — CID 122063809

IUPAC(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2ccccc2nc1N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H15F3N2O2/c1-9-6-10-4-2-3-5-13(10)20-14(9)21-7-11(15(22)23)12(8-21)16(17,18)19/h2-6,11-12H,7-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyDMNOULQRWLSLEW-VXGBXAGGSA-N
MW324.30 g/mol
LogP3.24
Rot. Bonds2

About (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063809) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063809
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2ccccc2nc1N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H15F3N2O2/c1-9-6-10-4-2-3-5-13(10)20-14(9)21-7-11(15(22)23)12(8-21)16(17,18)19/h2-6,11-12H,7-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyDMNOULQRWLSLEW-VXGBXAGGSA-N
XLogP3.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064048
(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951720
(3S,4S)-4-(trifluoromethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122063828
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064101
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 110644990
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
(3S,4S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951229
(3S)-1-(3-methylquinolin-2-yl)piperidin-3-ol
CID 95034913
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063809) is (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc2ccccc2nc1N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DMNOULQRWLSLEW-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-9-6-10-4-2-3-5-13(10)20-14(9)21-7-11(15(22)23)12(8-21)16(17,18)19/h2-6,11-12H,7-8H2,1H3,(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).